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IBS-ZINC01830720

 MMsINC code: MMs01778013
Type: Neutral
Formula: C24H23N3O5
SMILES:   o1c(ccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCC)-c1cc([N+](=O)[O-
])ccc1
InChI:   InChI=1/C24H23N3O5/c1-3-13-25-24(29)21(26-23(28)17-9-7-16(2)8-10-17)15-20-11-12-22(32-20)18-5-4-6-19(14-18)27(30)31/h4-12,14-15H,3,13H2,1-2H3,(H,25,29)(H,26,28)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -7.98273  SlogP: 4.46032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234031  Sterimol/B1: 2.30263  Sterimol/B2: 3.14267  Sterimol/B3: 3.55544
  Sterimol/B4: 11.3515  Sterimol/L: 20.3226 
 
 Surface and Volume Properties
  Accessible surface: 738.547  Positive charged surface: 399.317  Negative charged surface: 339.23  Volume: 405.5
  Hydrophobic surface: 560.908  Hydrophilic surface: 177.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.